Compound Detail
CHEMBL254349
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
Basic Information
| ChEMBL ID | CHEMBL254349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYBDPVQMILRSMK-GRXYLYAXSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.09
ALogP
7
HBA
3
HBD
125.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Ki 3 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Protease CHEMBL2366517 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1.4 | nM | 8.85 | Antiviral activity against HIV1 LAI in MT2 cells | 17635930 |
| Protease | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HIV1 protease | 17900913 |
| Protease | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HIV1 protease | 19323561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17900913 | 10.1016/j.bmc.2007.09.010 | Protease | 2 |
| 17635930 | 10.1074/jbc.m703938200 | Protease | 2 |
| 19323561 | 10.1021/jm900064c | Protease | 2 |
| 17635930 | 10.1074/jbc.m703938200 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine